methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate

C16H15N3O3S — CID 8787133

IUPACmethyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CSc2nncn2-c2ccccc2)oc1C
InChIInChI=1S/C16H15N3O3S/c1-11-14(15(20)21-2)8-13(22-11)9-23-16-18-17-10-19(16)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3
InChIKeyDSOXRAAGEOWVQU-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.25
Rot. Bonds5

About methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate

methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 8787133) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
PubChem CID8787133
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namemethyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CSc2nncn2-c2ccccc2)oc1C
InChIInChI=1S/C16H15N3O3S/c1-11-14(15(20)21-2)8-13(22-11)9-23-16-18-17-10-19(16)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3
InChIKeyDSOXRAAGEOWVQU-UHFFFAOYSA-N
XLogP3.25
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 8804288
methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 78764128
methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4819770
methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 2121002
methyl 5-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 84603283
methyl 2-methyl-5-[[3-(tetrazol-1-yl)phenoxy]methyl]furan-3-carboxylate
CID 7705728
methyl 2-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 8809732
methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate
CID 2477659
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
methyl 2-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 40583408
ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644060
methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24653031

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate (CID 8787133) is methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate is COC(=O)c1cc(CSc2nncn2-c2ccccc2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is DSOXRAAGEOWVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-11-14(15(20)21-2)8-13(22-11)9-23-16-18-17-10-19(16)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 8787133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).